2-methoxy-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrimidine-5-carboxamide

• ChemBase编号: 848842
• 分子式: C18H20N4O2
• 平均质量: 324.377
• 单一同位素质量: 324.1586259
• SMILES: [nH]1c2c(c(c1C)C)cc(cc2CNC(=O)c1cnc(nc1)OC)C
• Canonical SMILES: COc1ncc(cn1)C(=O)NCc1cc(C)cc2c1[nH]c(c2C)C
• InChI: InChI=1S/C18H20N4O2/c1-10-5-13(16-15(6-10)11(2)12(3)22-16)7-19-17(23)14-8-20-18(24-4)21-9-14/h5-6,8-9,22H,7H2,1-4H3,(H,19,23)
• InChIKey: HAPTXGDVFIBAIO-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-methoxy-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrimidine-5-carboxamide
• IUPAC传统名: 2-methoxy-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrimidine-5-carboxamide
• 别名: 2-methoxy-N-[(2,3,5-trimethyl-1H-indol-7-yl)methyl]pyrimidine-5-carboxamide

理论计算性质

JChem

• Acid pKa: 13.172119
• 质子受体: 4
• 质子供体: 2
• LogD (pH = 5.5): 2.6948054
• LogD (pH = 7.4): 2.6948051
• Log P: 2.6948059
• 摩尔折射率: 94.0378 cm^3
• 极化性: 35.822277 Å^3
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 2
• Log P: 2.79
• LOG S: -3.95
• 极化表面积: 79.9 Å^2
• 可自由旋转的化学键: 4